Mrv1572004261606232D 72 71 0 0 1 0 999 V2000 33.6844 2.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5341 -7.8841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4263 -12.8488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8611 2.2036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9000 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9689 -12.1622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4037 2.8902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7233 -7.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3348 -11.4227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5804 2.8374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0892 -6.3525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8774 -10.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1230 3.5240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9125 -6.2997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2434 -9.9967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2997 3.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2784 -5.5603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7860 -9.3101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8423 4.1577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1018 -5.5074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1519 -8.5707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0190 4.1049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4677 -4.7680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6945 -7.8841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6531 3.3655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8298 3.3127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4639 2.5733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6406 2.5205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2910 -4.7152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0604 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1832 3.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6569 -3.9758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3599 3.1543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6030 -6.4581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4802 -3.9230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9940 2.4148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9689 -5.7187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8461 -3.1836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1707 2.3620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5115 -5.0321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6694 -3.1308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8048 1.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8774 -4.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0353 -2.3913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9814 1.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4200 -3.6061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8586 -2.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6155 0.8304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7860 -2.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4138 -0.8069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6030 -0.0147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2371 -0.7541 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.2246 -1.5991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7922 0.7776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3286 -2.1801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7672 -0.9125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.3348 1.4642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5053 -2.2329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0479 -1.5463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4263 0.0382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6945 -1.4407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.9338 2.7317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 30.2083 4.8972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.9752 -8.5179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8712 -7.9369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.1105 2.6789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.3724 3.9993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.2747 1.7811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.5491 3.9465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.4514 1.7282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7133 3.0486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7797 -0.0675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4 1 1 0 0 0 0 5 2 1 0 0 0 0 6 3 1 0 0 0 0 7 4 1 0 0 0 0 8 5 1 0 0 0 0 9 6 1 0 0 0 0 10 7 1 0 0 0 0 11 8 1 0 0 0 0 12 9 1 0 0 0 0 13 10 1 0 0 0 0 14 11 1 0 0 0 0 15 12 1 0 0 0 0 16 13 1 0 0 0 0 17 14 1 0 0 0 0 18 15 1 0 0 0 0 19 16 2 0 0 0 0 20 17 1 0 0 0 0 21 18 1 0 0 0 0 22 19 1 0 0 0 0 23 20 1 0 0 0 0 24 21 2 0 0 0 0 25 22 1 0 0 0 0 26 25 2 0 0 0 0 27 26 1 0 0 0 0 28 27 1 0 0 0 0 29 23 1 0 0 0 0 30 24 1 0 0 0 0 31 28 2 0 0 0 0 32 29 1 0 0 0 0 33 31 1 0 0 0 0 34 30 1 0 0 0 0 35 32 1 0 0 0 0 36 33 1 0 0 0 0 37 34 1 0 0 0 0 38 35 1 0 0 0 0 39 36 2 0 0 0 0 40 37 1 0 0 0 0 41 38 1 0 0 0 0 42 39 1 0 0 0 0 43 40 1 0 0 0 0 44 41 1 0 0 0 0 45 42 1 0 0 0 0 46 43 1 0 0 0 0 47 44 1 0 0 0 0 48 45 1 0 0 0 0 49 46 1 0 0 0 0 52 50 1 0 0 0 0 52 51 1 0 0 0 0 53 47 1 0 0 0 0 54 48 1 0 0 0 0 55 49 1 0 0 0 0 56 53 2 0 0 0 0 57 54 2 0 0 0 0 58 55 2 0 0 0 0 59 50 1 0 0 0 0 59 53 1 0 0 0 0 60 51 1 0 0 0 0 60 54 1 0 0 0 0 52 61 1 1 0 0 0 61 55 1 0 0 0 0 62 16 1 0 0 0 0 63 19 1 0 0 0 0 64 21 1 0 0 0 0 65 24 1 0 0 0 0 66 25 1 0 0 0 0 67 26 1 0 0 0 0 68 28 1 0 0 0 0 69 31 1 0 0 0 0 70 36 1 0 0 0 0 71 39 1 0 0 0 0 52 72 1 1 0 0 0 M END > CHEM035888 > chemdb > [H]\C(CCCCCC)=C(\[H])CCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCC\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCC > InChI=1S/C55H96O6/c1-4-7-10-13-16-19-22-25-26-27-28-31-33-36-39-42-45-48-54(57)60-51-52(61-55(58)49-46-43-40-37-34-30-24-21-18-15-12-9-6-3)50-59-53(56)47-44-41-38-35-32-29-23-20-17-14-11-8-5-2/h16,19,21,24-26,28,31,36,39,52H,4-15,17-18,20,22-23,27,29-30,32-35,37-38,40-51H2,1-3H3/b19-16+,24-21+,26-25+,31-28+,39-36+/t52-/m1/s1 > BURBQZUNMNAKMA-OCOYLCKASA-N > C55H96O6 > 853.367 > 852.720690811 > 3 > 157 > 111.07357239089045 > 0 > 0 > 0 > 0 > (2R)-2-[(9E)-hexadec-9-enoyloxy]-3-(hexadecanoyloxy)propyl (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate > 10.71 > 18.892814061000003 > -8.12 > 0 > 0 > 0 > -6.565907583667802 > 78.9 > 265.27729999999997 > 49 > 0 > 6.47e-06 g/l > (2R)-2-[(9E)-hexadec-9-enoyloxy]-3-(hexadecanoyloxy)propyl (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate > 0 > TG(16:0/16:1(9Z)/20:4(5Z,8Z,11Z,14Z))[iso6] $$$$